2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide

C21H25ClN2O2S — CID 132662463

IUPAC2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C21H25ClN2O2S/c1-15-7-9-17(10-8-15)12-24(16(2)21(26)23-3)20(25)14-27-13-18-5-4-6-19(22)11-18/h4-11,16H,12-14H2,1-3H3,(H,23,26)
InChIKeyCOKFLVJXJKZRCY-UHFFFAOYSA-N
MW404.96 g/mol
LogP4.04
Rot. Bonds8

About 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide

2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide (PubChem CID 132662463) has the molecular formula C21H25ClN2O2S and a molecular weight of 404.96 g/mol. Its IUPAC name is 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
PubChem CID132662463
Molecular FormulaC21H25ClN2O2S
Molecular Weight404.96 g/mol
Exact Mass404.13
IUPAC Name2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C21H25ClN2O2S/c1-15-7-9-17(10-8-15)12-24(16(2)21(26)23-3)20(25)14-27-13-18-5-4-6-19(22)11-18/h4-11,16H,12-14H2,1-3H3,(H,23,26)
InChIKeyCOKFLVJXJKZRCY-UHFFFAOYSA-N
XLogP4.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.96
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 100645788
2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132763140
(2R)-2-[(3-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 100618407
2-[(3-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133207342
(2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100621752
(2S)-2-[(3-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100548726
2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 132667719
2-[(4-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132721692
(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100716281
(2S)-2-[(3-chlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100718634
2-[(3-chlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide
CID 132947681
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132669782

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide (CID 132662463) is 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(Cl)c1.
What is the InChIKey of 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is COKFLVJXJKZRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2S/c1-15-7-9-17(10-8-15)12-24(16(2)21(26)23-3)20(25)14-27-13-18-5-4-6-19(22)11-18/h4-11,16H,12-14H2,1-3H3,(H,23,26).
What are the key properties of 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide?
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 404.96 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132662463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).